Spontaneous polarization and band gap bowing in YxAl yGa1-x-yN alloys lattice-matched to GaN

Kazuhiro Shimada, Atsuhito Zenpuku, Kazuya Fujiwara, Kouji Hazu, Shigefusa F. Chichibu, Masahiro Hata, Hiroyuki Sazawa, Tomoyuki Takada, Takayuki Sota

    Research output: Contribution to journalArticle

    7 Citations (Scopus)

    Abstract

    First-principles calculations are carried out to estimate the spontaneous polarization and the energy band gap bowing in YxAl yGa1-x-yN alloys lattice-matched to GaN. The ground state properties of alloys are computed by using the pseudopotential-planewave method in conjunction with generalized gradient approximation to density functional theory. We find nonlinear behavior of the spontaneous polarization and the band gap energies in Y xAlyGa1-x-yN alloys and the values depend on the atomic geometry in the unit cell, especially on that of yttrium.

    Original languageEnglish
    Article number074114
    JournalJournal of Applied Physics
    Volume110
    Issue number7
    DOIs
    Publication statusPublished - 2011 Oct 1

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    polarization
    yttrium
    pseudopotentials
    energy bands
    density functional theory
    gradients
    ground state
    estimates
    geometry
    cells
    approximation

    ASJC Scopus subject areas

    • Physics and Astronomy(all)

    Cite this

    Spontaneous polarization and band gap bowing in YxAl yGa1-x-yN alloys lattice-matched to GaN. / Shimada, Kazuhiro; Zenpuku, Atsuhito; Fujiwara, Kazuya; Hazu, Kouji; Chichibu, Shigefusa F.; Hata, Masahiro; Sazawa, Hiroyuki; Takada, Tomoyuki; Sota, Takayuki.

    In: Journal of Applied Physics, Vol. 110, No. 7, 074114, 01.10.2011.

    Research output: Contribution to journalArticle

    Shimada, K, Zenpuku, A, Fujiwara, K, Hazu, K, Chichibu, SF, Hata, M, Sazawa, H, Takada, T & Sota, T 2011, 'Spontaneous polarization and band gap bowing in YxAl yGa1-x-yN alloys lattice-matched to GaN', Journal of Applied Physics, vol. 110, no. 7, 074114. https://doi.org/10.1063/1.3651154
    Shimada, Kazuhiro ; Zenpuku, Atsuhito ; Fujiwara, Kazuya ; Hazu, Kouji ; Chichibu, Shigefusa F. ; Hata, Masahiro ; Sazawa, Hiroyuki ; Takada, Tomoyuki ; Sota, Takayuki. / Spontaneous polarization and band gap bowing in YxAl yGa1-x-yN alloys lattice-matched to GaN. In: Journal of Applied Physics. 2011 ; Vol. 110, No. 7.
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    AU - Shimada, Kazuhiro

    AU - Zenpuku, Atsuhito

    AU - Fujiwara, Kazuya

    AU - Hazu, Kouji

    AU - Chichibu, Shigefusa F.

    AU - Hata, Masahiro

    AU - Sazawa, Hiroyuki

    AU - Takada, Tomoyuki

    AU - Sota, Takayuki

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